6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline

• ChemBase ID: 683593
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: N1(C(=O)c2cc3nccnc3cc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C20H20N6O/c27-19(15-3-5-17-18(10-15)22-9-8-21-17)26-12-14-2-4-16(26)13-25(11-14)20-23-6-1-7-24-20/h1,3,5-10,14,16H,2,4,11-13H2/t14-,16+/m0/s1
• InChIKey: KDIIDQBPZPZJGH-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline
• IUPAC Traditional name: 6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline
• Synonyms: 6-{[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6585007
• LogD (pH = 7.4): 1.660645
• Log P: 1.6606724
• Molar Refractivity: 101.3025 cm^3
• Polarizability: 39.265457 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.01
• LOG S: -2.69
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 2